MMsINC Database Search


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MMsINC code: MMs02308714

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(=O)C(C(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H16O3/c1-19-16(18)14(12-8-4-2-5-9-12)15(17)13-10-6-3-7-11-13/h2-11,14-15,17H,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1545 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.268	SlogP: 2.7723	Reactive groups: 0

Topological Properties
Globularity: 0.120492	Sterimol/B1: 2.05307	Sterimol/B2: 2.3849	Sterimol/B3: 4.42995
Sterimol/B4: 7.03561	Sterimol/L: 14.2374

Surface and Volume Properties
Accessible surface: 473.107	Positive charged surface: 293.051	Negative charged surface: 180.056	Volume: 255.75
Hydrophobic surface: 414.976	Hydrophilic surface: 58.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.